(2R,3R,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 775504
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: N1(C(=O)c2c(nns2)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1snnc1C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C19H22N4OS/c1-12-18(25-21-20-12)19(24)23-11-15(13-5-3-2-4-6-13)17-16(23)14-7-9-22(17)10-8-14/h2-6,14-17H,7-11H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: RMLGKHPTPKDOFH-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15670606
• LogD (pH = 7.4): 1.7549845
• Log P: 2.0607638
• 摩尔折射率: 98.6517 cm^3
• 极化性: 37.38575 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2